data_I #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_intensity_meas _refln_intensity_calc _refln_intensity_sigma _refln_observed_status 6 0 0 4289.0 4189.5 153.3 o 8 0 0 21228.2 22561.3 623.3 o 10 0 0 140.1 154.0 68.8 < 12 0 0 221.4 155.1 98.2 < 14 0 0 1787.6 1558.4 166.8 o 16 0 0 2623.6 2937.9 225.1 o 18 0 0 275.6 56.2 273.0 < 3 1 0 19169.7 19464.0 463.5 o 5 1 0 37.1 41.1 18.2 < 7 1 0 1326.5 1308.9 59.4 o 9 1 0 67.2 67.0 41.3 < 11 1 0 2550.4 2452.4 112.2 o 13 1 0 484.0 510.8 81.7 o 15 1 0 15.4 11.7 105.7 < 17 1 0 184.4 135.4 166.4 < 4 2 0 2499.5 2748.6 74.5 o 6 2 0 2974.6 2901.9 94.0 o 8 2 0 3.7 24.1 32.1 < 10 2 0 4961.0 5094.7 162.8 o 12 2 0 2208.0 2249.7 110.6 o 14 2 0 2747.6 2748.0 144.5 o 16 2 0 819.3 728.2 152.5 o 18 2 0 2126.6 2227.3 174.3 o 3 3 0 1638.9 1876.4 56.8 o 5 3 0 658.8 667.6 35.3 o 7 3 0 6632.1 6915.3 185.6 o 9 3 0 1001.1 1154.5 63.7 o 11 3 0 1467.7 1407.8 90.7 o 13 3 0 95.7 103.8 77.8 < 15 3 0 1215.0 1184.7 158.3 o 17 3 0 38.2 34.6 144.5 < 0 4 0 21062.8 22760.1 575.8 o 2 4 0 22460.7 24352.4 541.2 o 4 4 0 7390.3 6898.4 228.6 o 6 4 0 8010.8 8339.1 215.1 o 8 4 0 1342.3 1221.1 67.3 o 10 4 0 560.0 520.3 63.6 o 12 4 0 1301.6 1131.2 109.3 o 14 4 0 715.7 788.8 117.6 o 16 4 0 625.5 645.3 142.8 o 18 4 0 209.5 2.7 165.6 < 1 5 0 749.6 797.5 31.0 o 3 5 0 30316.2 29512.6 769.7 o 5 5 0 13309.1 13237.2 358.3 o 7 5 0 227.3 167.9 44.3 o 9 5 0 3865.3 4041.6 146.6 o 11 5 0 1359.3 1454.2 105.5 o 13 5 0 897.5 755.1 111.2 o 15 5 0 1265.3 1538.4 181.3 o 17 5 0 117.3 123.3 169.0 < 0 6 0 8635.8 8504.1 250.9 o 2 6 0 2861.0 2427.5 92.7 o 4 6 0 2701.7 2784.9 95.1 o 6 6 0 270.8 244.7 40.4 o 8 6 0 35.5 22.8 43.8 < 10 6 0 1099.1 1108.8 111.7 o 12 6 0 3467.7 3147.8 165.3 o 14 6 0 100.0 86.5 111.9 < 16 6 0 211.1 63.5 132.7 < 18 6 0 339.4 543.3 173.3 < 1 7 0 58.6 43.6 15.8 o 3 7 0 3283.6 3305.6 109.8 o 5 7 0 766.8 722.1 51.3 o 7 7 0 3106.7 3212.4 120.5 o 9 7 0 2764.9 2712.4 123.9 o 11 7 0 332.4 285.5 81.9 o 13 7 0 310.4 393.0 114.3 < 15 7 0 847.6 961.7 151.9 o 17 7 0 136.1 5.2 165.0 < 0 8 0 14064.0 13711.1 403.1 o 2 8 0 1189.2 1173.7 57.2 o 4 8 0 13.2 21.7 29.4 < 6 8 0 1215.1 1264.0 71.8 o 8 8 0 2254.1 2226.8 106.8 o 10 8 0 260.2 132.6 71.7 o 12 8 0 224.7 220.2 92.2 < 14 8 0 166.8 94.5 131.1 < 16 8 0 60.3 0.4 149.1 < 1 9 0 124.9 117.8 30.8 o 3 9 0 2231.2 2391.8 89.9 o 5 9 0 3654.7 3980.9 131.6 o 7 9 0 16.6 5.1 48.6 < 9 9 0 1238.6 1179.3 89.7 o 11 9 0 295.3 273.2 87.9 o 13 9 0 323.6 155.3 114.6 < 15 9 0 64.5 293.6 134.3 < 17 9 0 400.0 31.3 181.9 < 0 10 0 5611.9 5891.3 183.8 o 2 10 0 7004.6 6886.2 192.3 o 4 10 0 246.3 146.5 54.5 o 6 10 0 2424.7 2426.7 107.8 o 8 10 0 -28.5 12.6 57.8 < 10 10 0 819.5 896.6 95.6 o 12 10 0 769.4 807.7 120.5 o 14 10 0 117.9 30.3 128.4 < 16 10 0 78.2 22.0 156.0 < 1 11 0 359.8 393.9 43.1 o 3 11 0 2081.1 2064.0 82.8 o 5 11 0 1530.7 1529.1 85.0 o 7 11 0 1088.4 1048.7 89.6 o 9 11 0 420.0 429.1 80.7 o 11 11 0 69.0 47.5 96.9 < 13 11 0 445.1 275.6 120.2 o 15 11 0 870.9 846.8 169.7 o 0 12 0 683.5 699.7 61.7 o 2 12 0 92.8 107.9 41.5 < 4 12 0 444.4 503.3 48.8 o 6 12 0 497.4 452.9 68.5 o 8 12 0 836.5 657.2 87.4 o 10 12 0 62.9 35.0 93.4 < 12 12 0 44.2 28.9 113.9 < 14 12 0 36.0 0.5 138.8 < 16 12 0 -116.9 3.1 203.8 < 1 13 0 7.9 0.6 49.9 < 3 13 0 893.2 963.4 63.7 o 5 13 0 179.1 68.8 55.7 o 7 13 0 638.5 567.6 76.7 o 9 13 0 1232.7 1192.8 119.4 o 11 13 0 53.6 84.3 102.1 < 13 13 0 704.4 743.7 137.8 o 15 13 0 344.2 378.7 174.9 < 0 14 0 9968.0 10721.4 446.5 o 2 14 0 358.7 360.5 55.4 o 4 14 0 846.3 821.8 69.7 o 6 14 0 334.1 443.6 71.2 o 8 14 0 1771.8 1755.0 117.9 o 10 14 0 1242.1 1408.8 117.3 o 12 14 0 -100.5 92.6 119.7 < 14 14 0 -77.8 22.1 155.8 < 1 15 0 244.9 299.4 68.4 o 3 15 0 5947.5 5857.1 186.0 o 5 15 0 2212.2 2059.3 109.9 o 7 15 0 1264.1 1124.1 97.8 o 9 15 0 58.7 117.2 90.7 < 11 15 0 4822.7 5101.4 216.7 o 13 15 0 49.2 59.3 159.4 < 0 16 0 6112.9 5560.7 349.0 o 2 16 0 74.0 66.8 76.8 < 4 16 0 1085.0 1031.5 106.6 o 6 16 0 97.3 81.7 83.1 < 8 16 0 1724.2 1929.6 127.7 o 10 16 0 408.5 436.2 144.5 < 12 16 0 56.0 132.7 163.0 < 14 16 0 136.9 37.7 188.0 < 1 17 0 590.0 601.1 91.2 o 3 17 0 111.9 0.5 81.7 < 5 17 0 83.1 175.9 93.6 < 7 17 0 1831.2 2042.5 127.0 o 9 17 0 2031.0 2150.3 154.4 o 11 17 0 201.3 265.8 144.9 < 13 17 0 410.5 495.9 190.5 < 0 18 0 76.8 77.6 115.8 < 2 18 0 62.2 99.8 99.7 < 4 18 0 92.8 153.9 105.5 < 6 18 0 29.5 6.9 117.9 < 8 18 0 21.7 14.0 138.2 < 10 18 0 302.8 361.1 174.7 < 12 18 0 153.9 218.6 267.2 < 1 19 0 738.3 687.9 102.5 o 3 19 0 1095.4 992.9 135.5 o 5 19 0 1571.4 1494.8 160.6 o 7 19 0 419.8 268.3 142.9 < 9 19 0 1295.8 1447.2 181.1 o 11 19 0 351.7 517.2 283.4 < 0 20 0 4654.0 4370.8 256.5 o 2 20 0 2343.8 2280.2 183.8 o 4 20 0 117.6 43.1 158.5 < 6 20 0 705.3 824.4 182.1 o 8 20 0 1301.3 1063.1 234.4 o 10 20 0 -67.2 4.9 255.0 < 1 21 0 127.8 212.3 170.5 < 3 21 0 20.5 7.6 166.3 < 5 21 0 27.3 7.4 196.3 < 7 21 0 697.9 852.3 232.0 o 9 21 0 271.9 337.0 285.5 < 0 22 0 328.3 368.7 279.9 < 2 22 0 934.2 918.0 214.4 o 4 22 0 1415.3 1445.3 226.0 o 6 22 0 316.3 247.1 216.7 < 8 22 0 -120.7 70.7 268.5 < 1 23 0 422.3 224.7 242.9 < 3 23 0 652.0 493.7 225.3 < 5 23 0 71.2 400.6 273.4 < 0 24 0 667.6 628.3 362.9 < 2 24 0 1129.8 1745.0 251.0 o 4 24 0 113.7 278.8 255.0 < 4 0 1 103.9 93.4 16.2 o 6 0 1 4462.9 4225.5 128.5 o 8 0 1 4143.1 4155.0 130.6 o 10 0 1 3349.5 3259.0 125.2 o 12 0 1 290.6 311.8 69.9 o 14 0 1 27.5 20.7 91.6 < 16 0 1 336.7 305.3 118.6 < 18 0 1 109.8 0.6 203.8 < -17 1 1 452.7 164.4 145.0 o -15 1 1 -111.8 8.9 99.5 < -13 1 1 633.8 421.9 89.4 o -11 1 1 600.0 542.5 69.0 o -9 1 1 471.3 525.9 49.3 o -7 1 1 3262.5 3135.5 104.8 o -5 1 1 5520.7 5842.3 149.6 o -3 1 1 82.6 75.5 13.1 o 3 1 1 149.3 112.4 15.4 o 5 1 1 4479.7 4693.2 124.9 o 7 1 1 3069.8 3091.9 100.5 o 9 1 1 543.2 507.9 50.8 o 11 1 1 673.4 687.9 69.1 o 13 1 1 307.1 272.9 75.5 o 15 1 1 -9.8 17.8 100.2 < 17 1 1 305.9 152.9 144.5 < -18 2 1 -186.7 18.4 162.3 < -16 2 1 586.8 509.3 165.0 o -14 2 1 164.8 118.9 90.4 < -12 2 1 638.8 661.2 77.1 o -10 2 1 1494.1 1638.6 79.7 o -8 2 1 4313.3 4290.5 136.1 o -6 2 1 1803.9 1827.5 67.3 o -4 2 1 5939.3 5888.6 156.4 o 4 2 1 6429.9 6222.8 167.4 o 6 2 1 1889.2 1911.5 67.9 o 8 2 1 3760.3 3850.2 122.7 o 10 2 1 1737.2 1695.1 85.7 o 12 2 1 600.8 518.4 82.0 o 14 2 1 103.6 71.7 88.1 < 16 2 1 449.1 428.5 148.8 o 18 2 1 237.0 47.0 207.2 < -17 3 1 -99.4 61.5 140.2 < -15 3 1 347.6 334.2 127.1 < -13 3 1 1927.5 1804.8 131.0 o -11 3 1 1458.7 1470.9 93.5 o -9 3 1 52.1 24.7 39.4 < -7 3 1 2951.6 3010.0 99.7 o -5 3 1 1048.6 1100.8 45.3 o -3 3 1 540.2 461.0 29.8 o 3 3 1 587.5 503.6 27.3 o 5 3 1 1016.3 1032.6 44.4 o 7 3 1 3026.9 3228.7 101.3 o 9 3 1 41.7 4.5 40.0 < 11 3 1 1317.8 1395.1 85.7 o 13 3 1 1791.4 1903.3 114.4 o 15 3 1 502.0 352.1 135.8 o 17 3 1 272.0 33.6 157.7 < -18 4 1 85.7 188.2 210.4 < -16 4 1 210.9 215.2 126.2 < -14 4 1 465.8 511.4 108.9 o -12 4 1 274.2 315.5 84.8 o -10 4 1 4976.3 4978.4 180.4 o -8 4 1 882.5 970.7 63.6 o -6 4 1 5615.7 5715.9 171.4 o -4 4 1 2426.6 2075.7 96.2 o -2 4 1 13570.5 14022.0 351.2 o 0 4 1 1103.9 1015.5 39.0 o 2 4 1 16039.5 16120.2 411.4 o 4 4 1 3024.7 2811.1 97.6 o 6 4 1 6423.7 6344.6 177.7 o 8 4 1 561.5 560.8 48.5 o 10 4 1 5767.7 5720.7 182.9 o 12 4 1 344.4 401.4 85.0 o 14 4 1 439.3 481.3 123.9 o 16 4 1 147.6 184.8 126.8 < 18 4 1 367.1 214.8 176.3 < -17 5 1 601.7 642.7 191.4 o -15 5 1 215.6 272.7 138.6 < -13 5 1 2425.6 2294.7 153.4 o -11 5 1 193.7 184.2 68.8 < -9 5 1 1854.8 2009.1 96.3 o -7 5 1 7007.8 6967.5 213.4 o -5 5 1 12211.0 12704.4 331.7 o -3 5 1 4506.1 4350.3 132.9 o -1 5 1 913.7 1033.5 36.7 o 1 5 1 1053.4 1068.4 41.8 o 3 5 1 4128.5 4105.4 122.8 o 5 5 1 13024.4 13475.9 351.4 o 7 5 1 5731.8 5852.4 181.6 o 9 5 1 2497.7 2390.8 114.7 o 11 5 1 122.4 62.9 67.2 < 13 5 1 2990.3 3093.1 160.2 o 15 5 1 274.8 318.7 161.2 < 17 5 1 501.3 652.7 160.3 o -18 6 1 301.0 468.5 181.5 < -16 6 1 401.3 432.0 153.4 < -14 6 1 78.6 160.4 114.1 < -12 6 1 1560.9 1744.6 115.8 o -10 6 1 1556.6 1394.1 119.6 o -8 6 1 6366.5 6215.7 205.2 o -6 6 1 1337.7 1335.3 69.2 o -4 6 1 17783.4 17327.2 467.7 o -2 6 1 3459.5 3419.5 96.9 o 0 6 1 7812.2 7844.0 210.2 o 2 6 1 3694.9 3701.1 103.8 o 4 6 1 16741.6 16748.8 441.0 o 6 6 1 823.3 920.8 57.0 o 8 6 1 5628.6 5502.1 187.1 o 10 6 1 1209.7 1293.2 90.0 o 12 6 1 1594.5 1613.1 120.2 o 14 6 1 145.4 141.6 111.3 < 16 6 1 583.9 501.4 139.0 o 18 6 1 347.6 442.9 197.0 < -17 7 1 217.5 99.4 198.7 < -15 7 1 921.4 984.9 173.2 o -13 7 1 2037.9 1870.1 151.9 o -11 7 1 2934.6 3222.1 142.5 o -9 7 1 580.7 550.9 69.6 o -7 7 1 2548.5 2550.2 106.8 o -5 7 1 4168.3 4350.6 137.9 o -3 7 1 4668.0 4695.0 143.5 o -1 7 1 5077.1 5119.3 145.4 o 1 7 1 5432.0 5215.7 156.5 o 3 7 1 3850.1 3888.2 121.7 o 5 7 1 3466.3 3674.3 120.0 o 7 7 1 2073.4 2193.1 96.1 o 9 7 1 372.4 432.9 69.6 o 11 7 1 3162.1 3229.6 150.0 o 13 7 1 2061.5 2087.7 145.7 o 15 7 1 1073.8 1102.3 139.8 o 17 7 1 297.4 102.3 172.6 < -16 8 1 390.7 546.5 166.7 < -14 8 1 539.5 581.5 128.5 o -12 8 1 338.7 297.7 91.1 o -10 8 1 1855.7 1927.2 111.2 o -8 8 1 5242.5 5501.5 184.3 o -6 8 1 964.1 864.5 65.2 o -4 8 1 3778.9 3926.7 127.3 o -2 8 1 4703.6 4891.6 131.5 o 0 8 1 10154.3 9801.8 255.5 o 2 8 1 4563.7 4520.0 129.1 o 4 8 1 3807.5 3860.9 127.6 o 6 8 1 975.1 904.2 63.9 o 8 8 1 5743.5 5590.7 195.9 o 10 8 1 2106.1 2207.6 120.6 o 12 8 1 302.7 304.5 95.9 o 14 8 1 955.7 791.0 133.3 o 16 8 1 348.4 602.9 161.0 < -17 9 1 242.3 202.0 196.0 < -15 9 1 2367.5 2471.7 189.4 o -13 9 1 395.9 300.9 118.4 o -11 9 1 1573.8 1602.5 124.5 o -9 9 1 895.6 783.0 87.4 o -7 9 1 9511.4 9728.0 286.6 o -5 9 1 3613.2 3634.5 131.9 o -3 9 1 3972.4 4043.5 133.6 o -1 9 1 11145.4 11095.4 281.5 o 1 9 1 11508.1 11185.0 312.5 o 3 9 1 3757.9 3931.3 114.5 o 5 9 1 2721.1 2757.5 111.2 o 7 9 1 10781.8 10907.5 316.9 o 9 9 1 1073.1 1050.9 87.6 o 11 9 1 2058.5 2066.0 131.5 o 13 9 1 187.9 251.7 96.8 < 15 9 1 2156.8 2615.3 174.6 o 17 9 1 465.4 340.2 183.4 < -16 10 1 388.8 367.0 153.2 < -14 10 1 284.1 458.1 166.0 < -12 10 1 -29.4 66.8 96.2 < -10 10 1 1881.9 2026.6 119.8 o -8 10 1 397.0 375.1 72.2 o -6 10 1 2439.9 2570.3 111.5 o -4 10 1 543.6 506.4 56.6 o -2 10 1 6935.9 6817.2 190.5 o 0 10 1 179.3 160.1 27.5 o 2 10 1 5949.5 5912.8 166.9 o 4 10 1 540.2 557.4 46.1 o 6 10 1 2115.3 2316.5 101.1 o 8 10 1 396.3 415.4 74.7 o 10 10 1 1752.2 1746.5 116.1 o 12 10 1 213.4 112.0 92.0 < 14 10 1 371.8 506.3 121.6 o 16 10 1 334.0 409.3 168.3 < -15 11 1 422.1 473.3 147.8 < -13 11 1 2110.6 2172.6 179.2 o -11 11 1 599.4 594.8 105.3 o -9 11 1 3627.3 3418.9 162.4 o -7 11 1 3865.0 3753.7 154.0 o -5 11 1 5344.7 5245.0 182.2 o -3 11 1 1826.9 1674.4 89.3 o -1 11 1 9941.0 10046.2 257.9 o 1 11 1 9610.5 9845.8 273.0 o 3 11 1 1854.9 1726.4 76.9 o 5 11 1 4458.9 4525.3 144.9 o 7 11 1 3796.1 3806.4 137.4 o 9 11 1 3013.9 3061.9 129.9 o 11 11 1 814.3 757.0 101.4 o 13 11 1 1714.3 1865.7 143.2 o 15 11 1 431.8 463.9 148.1 < -16 12 1 363.8 29.6 192.8 < -14 12 1 14.2 19.5 140.5 < -12 12 1 393.5 398.9 120.3 o -10 12 1 1135.9 1018.1 111.5 o -8 12 1 1458.4 1371.6 104.5 o -6 12 1 93.8 158.6 62.9 < -4 12 1 1096.3 1121.5 67.6 o -2 12 1 2063.4 2070.3 84.5 o 0 12 1 638.6 638.4 45.2 o 2 12 1 1828.8 1897.3 77.8 o 4 12 1 1125.0 1146.3 69.3 o 6 12 1 215.2 151.5 55.0 o 8 12 1 1325.7 1341.8 98.6 o 10 12 1 788.6 895.4 100.1 o 12 12 1 498.9 441.4 112.7 o 14 12 1 39.7 26.0 133.4 < 16 12 1 153.3 76.3 194.1 < -15 13 1 64.7 294.6 162.0 < -13 13 1 2164.4 2017.8 163.8 o -11 13 1 1624.6 1675.5 140.5 o -9 13 1 912.4 991.1 106.4 o -7 13 1 1693.9 1593.2 107.8 o -5 13 1 3541.8 3361.6 131.3 o -3 13 1 5031.4 5152.1 158.4 o -1 13 1 2129.4 2234.6 94.1 o 1 13 1 2346.0 2363.8 91.5 o 3 13 1 5408.7 5258.6 166.7 o 5 13 1 3956.7 3871.3 139.8 o 7 13 1 1433.1 1491.5 93.1 o 9 13 1 1169.3 1204.7 109.4 o 11 13 1 1412.1 1562.6 124.5 o 13 13 1 2018.7 2211.4 158.1 o 15 13 1 360.9 204.7 172.8 < -14 14 1 -131.3 67.0 172.6 < -12 14 1 87.5 48.1 126.1 < -10 14 1 289.0 318.6 102.8 < -8 14 1 346.1 208.4 82.1 o -6 14 1 724.5 717.8 73.3 o -4 14 1 262.3 246.0 61.1 o -2 14 1 711.0 643.0 64.1 o 0 14 1 22.0 22.4 65.2 < 2 14 1 603.0 583.7 59.6 o 4 14 1 355.6 350.6 61.6 o 6 14 1 810.5 787.2 81.7 o 8 14 1 198.3 160.0 81.0 < 10 14 1 531.7 471.8 99.9 o 12 14 1 115.8 48.0 127.8 < 14 14 1 92.1 73.7 161.9 < -13 15 1 798.7 736.5 162.8 o -11 15 1 807.0 898.4 133.1 o -9 15 1 758.6 699.5 109.7 o -7 15 1 706.8 775.1 96.2 o -5 15 1 4386.8 4494.0 162.9 o -3 15 1 1421.5 1387.7 99.9 o -1 15 1 1375.5 1357.6 98.2 o 1 15 1 1196.1 1298.7 94.6 o 3 15 1 1584.8 1519.5 87.4 o 5 15 1 4224.6 4293.8 157.1 o 7 15 1 1044.5 1036.3 95.4 o 9 15 1 632.8 663.5 100.7 o 11 15 1 737.8 719.8 137.1 o 13 15 1 223.3 506.5 167.8 < -14 16 1 275.0 64.8 203.3 < -12 16 1 -93.5 64.2 140.4 < -10 16 1 383.6 430.2 139.7 < -8 16 1 689.9 623.9 106.2 o -6 16 1 296.7 208.4 81.0 o -4 16 1 74.8 107.1 85.8 < -2 16 1 1537.2 1415.0 106.1 o 0 16 1 120.8 112.6 77.4 < 2 16 1 1293.4 1222.3 102.0 o 4 16 1 128.4 82.2 62.6 < 6 16 1 209.3 211.1 81.0 < 8 16 1 591.5 604.4 106.3 o 10 16 1 332.8 403.2 129.8 < 12 16 1 80.4 67.7 156.1 < 14 16 1 102.8 41.8 209.3 < -13 17 1 549.8 533.9 179.7 o -11 17 1 491.2 499.8 151.7 o -9 17 1 197.4 270.9 114.8 < -7 17 1 615.5 581.0 119.6 o -5 17 1 -21.3 23.4 94.5 < 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